Structure of PDB 4hjs Chain A Binding Site BS01

Receptor Information
>4hjs Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP
Ligand information
Ligand ID18J
InChIInChI=1S/C18H21NO3S/c1-4-23(21,22)19-17-9-7-15(8-10-17)5-6-16-11-13(2)18(20)14(3)12-16/h5-12,19-20H,4H2,1-3H3/b6-5+
InChIKeyORNLONLBPQOYPF-AATRIKPKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCS(=O)(=O)Nc1ccc(cc1)C=Cc2cc(c(c(c2)C)O)C
OpenEye OEToolkits 1.7.6CCS(=O)(=O)Nc1ccc(cc1)/C=C/c2cc(c(c(c2)C)O)C
CACTVS 3.370CC[S](=O)(=O)Nc1ccc(cc1)/C=C/c2cc(C)c(O)c(C)c2
ACDLabs 12.01O=S(=O)(Nc1ccc(cc1)\C=C\c2cc(c(O)c(c2)C)C)CC
CACTVS 3.370CC[S](=O)(=O)Nc1ccc(cc1)C=Cc2cc(C)c(O)c(C)c2
FormulaC18 H21 N O3 S
NameN-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide;
(E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMIDE, bound form
ChEMBL
DrugBank
ZINCZINC000095921262
PDB chain4hjs Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hjs Stilbene vinyl sulfonamides as fluorogenic sensors of and traceless covalent kinetic stabilizers of transthyretin that prevent amyloidogenesis.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		K15 L17 T119
Binding residue
(residue number reindexed from 1)		K6 L8 T110
Annotation score1
Binding affinityMOAD: Ki=1.2uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005179 hormone activity
GO:0005515 protein binding
GO:0042802 identical protein binding
GO:0070324 thyroid hormone binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0007165 signal transduction
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0035578 azurophil granule lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hjs, PDBe:4hjs, PDBj:4hjs
PDBsum4hjs
PubMed24180271
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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